1-[(3R,5S)-3-(3-chloro-4-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-(dimethylamino)ethanone

C18H24ClFN2O3 — CID 110141973

IUPAC1-[(3R,5S)-3-(3-chloro-4-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CCC[C@]2(C[C@@H](Oc3ccc(F)c(Cl)c3)CO2)C1
InChIInChI=1S/C18H24ClFN2O3/c1-21(2)10-17(23)22-7-3-6-18(12-22)9-14(11-24-18)25-13-4-5-16(20)15(19)8-13/h4-5,8,14H,3,6-7,9-12H2,1-2H3/t14-,18+/m1/s1
InChIKeyHBNKFXDCSASVNP-KDOFPFPSSA-N
MW370.85 g/mol
LogP2.57
Rot. Bonds4

About 1-[(3R,5S)-3-(3-chloro-4-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-(dimethylamino)ethanone

1-[(3R,5S)-3-(3-chloro-4-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-(dimethylamino)ethanone (PubChem CID 110141973) has the molecular formula C18H24ClFN2O3 and a molecular weight of 370.85 g/mol. Its IUPAC name is 1-[(3R,5S)-3-(3-chloro-4-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[(3R,5S)-3-(3-chloro-4-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-(dimethylamino)ethanone
PubChem CID110141973
Molecular FormulaC18H24ClFN2O3
Molecular Weight370.85 g/mol
Exact Mass370.15
IUPAC Name1-[(3R,5S)-3-(3-chloro-4-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CCC[C@]2(C[C@@H](Oc3ccc(F)c(Cl)c3)CO2)C1
InChIInChI=1S/C18H24ClFN2O3/c1-21(2)10-17(23)22-7-3-6-18(12-22)9-14(11-24-18)25-13-4-5-16(20)15(19)8-13/h4-5,8,14H,3,6-7,9-12H2,1-2H3/t14-,18+/m1/s1
InChIKeyHBNKFXDCSASVNP-KDOFPFPSSA-N
XLogP2.57
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.85
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-3-(3-chloro-4-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[(3R,5S)-3-(3-chloro-4-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-(dimethylamino)ethanone (CID 110141973) is 1-[(3R,5S)-3-(3-chloro-4-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[(3R,5S)-3-(3-chloro-4-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[(3R,5S)-3-(3-chloro-4-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-(dimethylamino)ethanone is CN(C)CC(=O)N1CCC[C@]2(C[C@@H](Oc3ccc(F)c(Cl)c3)CO2)C1.
What is the InChIKey of 1-[(3R,5S)-3-(3-chloro-4-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-(dimethylamino)ethanone?
The InChIKey is HBNKFXDCSASVNP-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H24ClFN2O3/c1-21(2)10-17(23)22-7-3-6-18(12-22)9-14(11-24-18)25-13-4-5-16(20)15(19)8-13/h4-5,8,14H,3,6-7,9-12H2,1-2H3/t14-,18+/m1/s1.
What are the key properties of 1-[(3R,5S)-3-(3-chloro-4-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-(dimethylamino)ethanone?
1-[(3R,5S)-3-(3-chloro-4-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-(dimethylamino)ethanone has a molecular weight of 370.85 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-3-(3-chloro-4-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 110141973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).